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Theoretical investigations of the EPR parameters and local structure for Cu2+ in BeO

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The electron paramagnetic resonance (EPR) parameters (the anisotropic g factors, the hyperfine structure parameters and the quadrupole coupling constant Q) and local structure for Cu2+ in BeO are theoretically investigated from the perturbation formulas of these parameters for a 3d9 ion under trigonally distorted tetrahedra. The ligand orbital and spin-orbit coupling contributions are included in the basis of the cluster approach, in view of the strong covalency of the [CuO4]6- cluster. From the calculations, the impurity Cu2+ is suggested not to occupy exactly the ideal Be2+ site but to suffer a slight inward displacement (≍0.024 Å) toward the ligand triangle along the C3 axis. The theoretical EPR parameters show good agreement with the experimental data.
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Keywords: BeO; Cu2+; crystal fields and spin Hamiltonians; defect structures; electron paramagnetic resonance

Document Type: Research Article

Affiliations: 1: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, P.R. China 2: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, P.R. China,Chinese Academy of Sciences, International Centre for Materials Physics, Shenyang, P.R. China

Publication date: 01 February 2009

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